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The One Electron Basis Set: Challenges in Wavefunction and Electron Density Calculations

In the exploration of chemical systems through quantum mechanics, accurate treatment of the electron wavefunction, and the related electron density, is fundamental to extracting information concerning properties of a system. This work examines challenges in achieving accurate chemical information through manipulation of the one-electron basis set.

Date: May 2016

Creator: Mahler, Andrew

Item Type: Thesis or Dissertation

Partner: UNT Libraries

open access

Quantum Chemistry Calculations of Energetic and Spectroscopic Properties of p- and f-Block Molecules

Quantum chemical methods have been used to model a variety of p- and f-block chemical species to gain insight about their energetic and spectroscopic properties. As well, the studies have provided understanding about the utility of the quantum mechanical approaches employed for the third-row and lanthanide species. The multireference ab initio correlation consistent Composite Approach (MR-ccCA) was utilized to predict dissociation energies for main group third-row molecular species, achieving… more

Date: August 2016

Creator: South, Christopher James